Cyfluthrin_CONF203_octanol

Title:	Cyfluthrin_CONF203_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455081
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H18Cl2FNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cyfluthrin_CONF203_octanol
Cl	-3.518324	5.968929	0.747158
Cl	-3.293412	6.987529	-1.942898
F	1.645064	-5.090841	-1.062647
O	0.258876	0.969727	-0.539490
O	-0.979579	1.531236	1.243933
O	1.413463	-4.363743	1.561452
N	3.488406	1.597465	-0.165365
C	-3.161564	1.872692	-1.024502
C	-2.682213	3.208519	-0.535763
C	-1.673310	2.160289	-0.963363
C	-3.749823	1.745252	-2.409225
C	-3.804938	0.946823	-0.022044
C	-2.814106	4.422688	-1.350161
C	-0.804045	1.544309	0.054469
C	-3.160921	5.621918	-0.900420
C	1.240472	0.332252	0.265378
C	1.354852	-1.125297	-0.104751
C	2.500171	1.041725	0.018075
C	1.367700	-2.084146	0.899227
C	1.459280	-1.508899	-1.436560
C	1.470683	-3.427114	0.577075
C	1.559545	-2.850619	-1.766059
C	1.557366	-3.793119	-0.759702
C	2.470196	-5.217999	1.744253
C	3.759254	-4.930939	1.317906
C	2.192014	-6.396644	2.423239
C	4.771097	-5.849620	1.564622
C	3.215033	-7.298464	2.668237
C	4.508084	-7.034500	2.235536
H	-2.760839	3.349572	0.536207
H	-1.199181	2.309254	-1.926873
H	-3.721537	0.703982	-2.734325
H	-4.793600	2.064990	-2.411274
H	-3.219214	2.332350	-3.157825
H	-3.599486	-0.096374	-0.269067
H	-3.479269	1.123131	1.000728
H	-4.887644	1.082787	-0.045912
H	-2.611128	4.344233	-2.411662
H	1.011796	0.431897	1.330272
H	1.289861	-1.795936	1.940863
H	1.462452	-0.771518	-2.229053
H	1.633385	-3.165999	-2.798624
H	3.991706	-4.005895	0.804909
H	1.181738	-6.603477	2.753264
H	5.775305	-5.627927	1.227421
H	2.995142	-8.218275	3.194705
H	5.301859	-7.745888	2.420055

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.721240
Cl2	C15	1.723139
F3	C23	1.335496
O4	C16	1.420464
O4	C14	1.346378
O5	C14	1.202417
O6	C24	1.371078
O6	C21	1.359980
N7	C18	1.148523
C8	C9	1.501025
C8	C10	1.517020
C8	C12	1.508670
C8	C11	1.509883
C9	C13	1.467939
C9	H30	1.084065
C9	C10	1.516415
C10	H31	1.084131
C10	C14	1.473443
C11	H32	1.091207
C11	H34	1.089326
C11	H33	1.091653
C12	H36	1.087753
C12	H37	1.091471
C12	H35	1.091554
C13	C15	1.326914
C13	H38	1.083577
C16	C17	1.508154
C16	C18	1.466749
C16	H39	1.093719
C17	C19	1.388355
C17	C20	1.389882
C19	C21	1.384901
C19	H40	1.083573
C20	H41	1.082491
C20	C22	1.385220
C21	C23	1.388685
C22	C23	1.378791
C22	H42	1.082177
C24	C26	1.388384
C24	C25	1.387748
C25	H43	1.083008
C25	C27	1.388766
C26	C28	1.385594
C26	H44	1.082753
C27	H45	1.082260
C27	C29	1.386810
C28	C29	1.388844
C28	H46	1.082392
C29	H47	1.081757

Solvation input


CPCM Dielectric	-0.03250799Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2149.93850001	Eh
Nuclear Repulsion	2791.51779189	Eh
Electronic Energy	-4941.45629190	Eh
One Electron Energy	-8495.96192460	Eh
Two Electron Energy	3554.50563270	Eh
Potential Energy	-4293.40210384	Eh
Kinetic Energy	2143.46360383	Eh
Virial Ratio	2.00302076
Dispersion correction	-0.022545145	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.88733	-3.90297	-1.01564
y	-31.45032	29.96789	-1.48242
z	0.06267	-1.25274	-1.19007
μ [Debye]			5.47836

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93850001	Eh
Final Single Point Energy	-2149.96104516
CPCM Dielectric	-0.03250799	Eh
Nuclear Repulsion	2791.51779189	Eh
Dispersion correction	-0.022545145	Eh

Report data

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